N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-fluorobenzamide

C20H21ClFN3O2 — CID 508727

IUPACN-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-fluorobenzamide
SMILESO=C(CNC(=O)c1cccc(F)c1)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C20H21ClFN3O2/c21-16-6-4-14(5-7-16)12-25-9-8-18(13-25)24-19(26)11-23-20(27)15-2-1-3-17(22)10-15/h1-7,10,18H,8-9,11-13H2,(H,23,27)(H,24,26)/t18-/m1/s1
InChIKeyWBBOGBYWDGJAHL-GOSISDBHSA-N
MW389.86 g/mol
LogP2.60
Rot. Bonds6

About N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-fluorobenzamide

N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-fluorobenzamide (PubChem CID 508727) has the molecular formula C20H21ClFN3O2 and a molecular weight of 389.86 g/mol. Its IUPAC name is N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-fluorobenzamide
PubChem CID508727
Molecular FormulaC20H21ClFN3O2
Molecular Weight389.86 g/mol
Exact Mass389.13
IUPAC NameN-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-fluorobenzamide
SMILESO=C(CNC(=O)c1cccc(F)c1)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C20H21ClFN3O2/c21-16-6-4-14(5-7-16)12-25-9-8-18(13-25)24-19(26)11-23-20(27)15-2-1-3-17(22)10-15/h1-7,10,18H,8-9,11-13H2,(H,23,27)(H,24,26)/t18-/m1/s1
InChIKeyWBBOGBYWDGJAHL-GOSISDBHSA-N
XLogP2.60
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-fluorobenzamide?
The IUPAC name of N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-fluorobenzamide (CID 508727) is N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-fluorobenzamide.
What is the SMILES notation for N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-fluorobenzamide?
The canonical SMILES for N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-fluorobenzamide is O=C(CNC(=O)c1cccc(F)c1)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1.
What is the InChIKey of N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-fluorobenzamide?
The InChIKey is WBBOGBYWDGJAHL-GOSISDBHSA-N. The full InChI is InChI=1S/C20H21ClFN3O2/c21-16-6-4-14(5-7-16)12-25-9-8-18(13-25)24-19(26)11-23-20(27)15-2-1-3-17(22)10-15/h1-7,10,18H,8-9,11-13H2,(H,23,27)(H,24,26)/t18-/m1/s1.
What are the key properties of N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-fluorobenzamide?
N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-fluorobenzamide has a molecular weight of 389.86 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-fluorobenzamide is sourced from PubChem (CID 508727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).